GENERAL INFO
| Title: | Cyfluthrin_beta_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455523 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.721926 |
| Cl2 | C15 | 1.719511 |
| F3 | C23 | 1.335133 |
| O4 | C16 | 1.424534 |
| O4 | C14 | 1.340070 |
| O5 | C14 | 1.205869 |
| O6 | C24 | 1.370761 |
| O6 | C21 | 1.357980 |
| N7 | C18 | 1.148141 |
| C8 | C9 | 1.488822 |
| C8 | C11 | 1.509502 |
| C8 | C12 | 1.509197 |
| C8 | C10 | 1.521861 |
| C9 | C13 | 1.477514 |
| C9 | H30 | 1.086042 |
| C9 | C10 | 1.520097 |
| C10 | C14 | 1.471867 |
| C10 | H31 | 1.084134 |
| C11 | H34 | 1.091533 |
| C11 | H32 | 1.091702 |
| C11 | H33 | 1.087661 |
| C12 | H37 | 1.091188 |
| C12 | H35 | 1.090245 |
| C12 | H36 | 1.091660 |
| C13 | H38 | 1.083527 |
| C13 | C15 | 1.325765 |
| C16 | C18 | 1.463891 |
| C16 | H39 | 1.094311 |
| C16 | C17 | 1.508504 |
| C17 | C20 | 1.390928 |
| C17 | C19 | 1.386461 |
| C19 | H40 | 1.083170 |
| C19 | C21 | 1.386591 |
| C20 | C22 | 1.384715 |
| C20 | H41 | 1.082926 |
| C21 | C23 | 1.386969 |
| C22 | H42 | 1.082175 |
| C22 | C23 | 1.380561 |
| C24 | C26 | 1.389214 |
| C24 | C25 | 1.387704 |
| C25 | H43 | 1.082804 |
| C25 | C27 | 1.386486 |
| C26 | C28 | 1.388055 |
| C26 | H44 | 1.082757 |
| C27 | C29 | 1.388268 |
| C27 | H45 | 1.082355 |
| C28 | C29 | 1.387647 |
| C28 | H46 | 1.082340 |
| C29 | H47 | 1.081834 |
Solvation input
| CPCM Dielectric | -0.03173834Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2149.93461086 | Eh |
| Nuclear Repulsion | 3050.61775998 | Eh |
| Electronic Energy | -5200.55237085 | Eh |
| One Electron Energy | -9014.50605248 | Eh |
| Two Electron Energy | 3813.95368164 | Eh |
| Potential Energy | -4293.40756612 | Eh |
| Kinetic Energy | 2143.47295525 | Eh |
| Virial Ratio | 2.00301457 | |
| Dispersion correction | -0.027213992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.00482 | 2.28929 | -1.71554 |
| y | 16.96586 | -15.78060 | 1.18526 |
| z | -26.51347 | 25.84356 | -0.66991 |
| μ [Debye] | 5.56688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93461086 | Eh |
| Final Single Point Energy | -2149.96182485 | |
| CPCM Dielectric | -0.03173834 | Eh |
| Nuclear Repulsion | 3050.61775998 | Eh |
| Dispersion correction | -0.027213992 | Eh |
Report data
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